Gaussian 09 GINC-KIMIK2023 CBGUSER 000225597 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.1782999999998 0 1 AuxInfo=1/0/N:17,15,23,21,22,12,11,20,18,19,9,8,10,16,13,14,7,6,4,5,3,1,2/E:(4,5)(9,10)(15,16)(19,20)(22,23)/CRV:14.3,15.3,16.3,18.1,19.1,20.1/rA:53OOOO1O1O1CCCCCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s10;s1s4s7;s2s5s7;s11;s3s6s10;s12;s1;s2;s3;s18;s19;s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11351.inp" -scrdir="/scratch/" chk=000225597.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 18 14 19 16 20 13 14 16 8 11 13 14 9 24 25 10 26 27 12 16 28 15 29 30 17 31 32 33 34 35 36 37 38 21 39 40 22 41 42 23 43 44 45 46 47 48 49 50 51 52 53 1.3733 1.4654 1.3757 1.4647 1.3723 1.4648 1.2059 1.2071 1.2124 1.5452 1.5546 1.5367 1.5308 1.5329 1.1145 1.1112 1.5406 1.1116 1.1125 1.5388 1.5196 1.1235 1.5229 1.1114 1.1093 1.5256 1.1104 1.1079 1.096 1.0969 1.1019 1.0962 1.0952 1.0988 1.5127 1.1055 1.1047 1.514 1.1052 1.1048 1.5143 1.1041 1.1066 1.0958 1.1048 1.1029 1.1015 1.0966 1.0967 1.0961 1.1066 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 13 14 16 8 8 8 11 11 13 7 7 7 9 9 24 8 8 8 10 10 26 9 9 9 12 12 16 7 7 7 15 15 29 10 10 10 17 17 31 1 1 4 2 2 5 11 11 11 33 33 34 3 3 6 12 12 12 36 36 37 1 1 1 21 21 39 2 2 2 22 22 41 3 3 3 23 23 43 18 18 18 45 45 46 19 19 19 48 48 49 20 20 20 51 51 52 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 20 11 13 14 13 14 14 9 24 25 24 25 25 10 26 27 26 27 27 12 16 28 16 28 28 15 29 30 29 30 30 17 31 32 31 32 32 4 7 7 5 7 7 33 34 35 34 35 35 6 10 10 36 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 118.184 117.7142 118.1561 108.9477 109.061 112.6703 109.1033 106.887 110.0953 114.0054 109.2089 108.5325 110.0743 108.9133 105.7688 111.6826 109.1829 110.7076 109.2974 110.3686 105.3945 111.1756 108.1872 109.1725 113.1913 108.5405 106.4095 113.8925 108.4352 108.6073 109.2044 110.0299 106.3908 112.1074 109.5983 109.2765 109.6839 109.7464 106.2565 122.149 110.0324 127.801 121.7605 109.6581 128.4699 110.9711 112.851 111.2574 107.4814 106.9849 107.0047 121.3911 111.9137 126.6951 111.0521 112.1893 111.0593 107.4347 107.0911 107.7836 110.87 100.3474 107.8313 113.5316 112.6295 110.8367 109.9347 100.653 108.5524 113.3977 112.5976 110.9676 107.4542 102.252 109.7355 113.2025 112.9284 110.6414 111.4404 112.0617 110.9899 107.9198 107.4093 106.7772 111.0292 111.8608 111.4021 107.2774 107.2756 107.7702 111.4602 111.25 111.5112 107.6541 108.0305 106.7139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 18 18 13 13 13 19 19 14 14 14 20 20 16 16 16 11 11 11 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 11 11 14 14 8 8 11 11 13 13 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 16 16 16 28 28 28 9 9 12 12 28 28 7 7 7 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 1 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 18 18 18 14 14 19 19 19 16 16 20 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 4 7 21 39 40 5 7 22 41 42 6 10 23 43 44 9 24 25 9 24 25 9 24 25 15 29 30 15 29 30 15 29 30 1 4 1 4 1 4 2 5 2 5 2 5 10 26 27 10 26 27 10 26 27 12 16 28 12 16 28 12 16 28 17 31 32 17 31 32 17 31 32 3 6 3 6 3 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 -4.3733 177.0462 70.925 -168.8122 -52.7999 1.2851 177.7515 77.8795 -162.2494 -45.6849 -3.7023 176.4246 -105.4957 135.1044 17.643 168.3656 -68.0579 46.7966 -72.6408 50.9358 165.7902 49.9254 173.502 -71.6436 178.9416 57.1458 -58.0736 59.9744 -61.8214 -177.0408 -59.0468 179.1574 63.938 68.9526 -109.5263 -172.1508 9.3703 -55.1468 126.3743 34.1029 -149.735 -85.5374 90.6247 156.0866 -27.7513 173.7137 -65.2978 50.2966 50.6066 171.5951 -72.8106 -64.9283 56.0603 171.6546 162.8449 -72.2795 43.1278 41.923 166.7986 -77.7941 -73.5462 51.3294 166.7367 -169.4845 68.473 -47.5877 68.5023 -53.5401 -169.6008 -49.3921 -171.4345 72.5047 -107.5835 72.5517 16.0859 -163.7789 135.2154 -44.6494 175.5033 54.7979 -65.4979 -63.1273 176.1672 55.8714 53.2984 -67.407 172.2972 178.7462 58.4998 -62.1982 -59.2602 -179.5066 59.7954 57.1183 -63.1281 176.174 173.6798 52.6267 -66.6536 61.6127 -59.4404 -178.7207 -65.3905 173.5563 54.2761 -66.1777 53.6298 174.3236 -177.9667 -58.1592 62.5347 54.9902 174.7976 -64.5085 179.4003 59.2343 -59.7746 -68.4637 171.3704 52.3614 58.2461 -61.9199 179.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 281 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17441 LenP2D= 53329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.38D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00251 0.00259 0.00287 0.00356 0.00412 0.00430 0.00487 0.00571 0.00578 0.00586 0.00642 0.00751 0.00812 0.00853 0.00966 0.02007 0.02493 0.02802 0.03299 0.03426 0.03489 0.03631 0.04032 0.04387 0.04439 0.04645 0.04716 0.04757 0.04829 0.04899 0.05027 0.05114 0.05286 0.05396 0.05467 0.05504 0.05547 0.05552 0.05570 0.05614 0.05626 0.05678 0.05684 0.05708 0.05786 0.05848 0.05875 0.05940 0.06072 0.06799 0.07005 0.08216 0.08547 0.08896 0.09009 0.11536 0.11582 0.11611 0.12235 0.12455 0.12574 0.12834 0.13661 0.13757 0.13920 0.15283 0.15646 0.15762 0.15975 0.15984 0.15995 0.16001 0.16002 0.16010 0.16018 0.16022 0.16031 0.16052 0.16070 0.16174 0.16221 0.16793 0.18660 0.18956 0.21431 0.22066 0.22168 0.22453 0.22492 0.23034 0.24100 0.24318 0.24972 0.25031 0.25256 0.25672 0.25683 0.26295 0.27378 0.28450 0.28543 0.29061 0.29164 0.29632 0.29790 0.30224 0.30342 0.30743 0.30855 0.30994 0.31064 0.31606 0.31822 0.32372 0.32461 0.32533 0.32590 0.32641 0.32677 0.32828 0.32950 0.32995 0.33058 0.33099 0.33143 0.33159 0.33176 0.33210 0.33287 0.33518 0.33611 0.33624 0.33776 0.34019 0.34059 0.34070 0.34082 0.34122 0.34158 0.34205 0.34305 0.35029 0.36121 0.36333 0.36850 0.39441 0.50182 0.50540 0.54448 0.87463 0.99816 1.01571 RFO step: Lambda=-8.16860028D-08. 1 2 3 0.00126207 0.00000126 0.00000000 0.00000084 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.62053 2.83091 2.64600 2.82899 2.64676 2.83047 2.37012 2.36388 2.36901 2.96675 2.97749 2.91304 2.90424 2.91779 2.09355 2.08917 2.93425 2.08893 2.08502 2.94499 2.88801 2.09322 2.91208 2.08995 2.09326 2.91602 2.09204 2.09401 2.08896 2.08435 2.08602 2.08858 2.08961 2.08833 2.89307 2.08172 2.08594 2.89336 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0.00038 0.00040 0.00027 0.00013 0.00016 0.00003 2.62053 2.83098 2.64601 2.82903 2.64697 2.83040 2.37019 2.36393 2.36898 2.96676 2.97737 2.91312 2.90429 2.91784 2.09355 2.08915 2.93420 2.08894 2.08494 2.94507 2.88805 2.09322 2.91212 2.08995 2.09326 2.91601 2.09204 2.09402 2.08897 2.08436 2.08602 2.08859 2.08963 2.08831 2.89314 2.08171 2.08594 2.89338 2.08221 2.08659 2.89446 2.08300 2.08711 2.09009 2.08577 2.08433 2.08363 2.08618 2.08988 2.09057 2.08447 2.08615 2.04410 2.02689 2.03797 1.87418 1.86642 1.99414 1.90356 1.87448 1.94848 2.03522 1.84773 1.87752 1.91428 1.91103 1.87076 1.96279 1.90886 1.93122 1.89217 1.89194 1.87436 1.93542 1.94910 1.91601 1.92531 1.89539 1.83957 2.03365 1.85288 1.86898 1.90335 1.92552 1.87207 1.99000 1.89494 1.87613 1.92100 1.91157 1.86569 2.15509 1.96531 2.16028 2.13933 1.94727 2.19190 1.91250 1.95959 1.93583 1.88854 1.87943 1.88557 2.14296 1.94010 2.19995 1.93352 1.94057 1.94789 1.88434 1.88042 1.87429 1.92600 1.80832 1.89099 1.95937 1.94811 1.92509 1.93150 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-1.05051 3.13722 1.04485 0.99584 -1.09962 3.09120 3.09963 1.01536 -1.09334 1.09204 -0.99223 -3.10093 -1.07977 3.11914 1.01045 -1.12766 0.98616 3.07198 -3.13711 -1.02329 1.06253 0.97812 3.09194 -1.10542 -3.01448 1.19233 -0.92293 -1.00725 -3.08363 1.08429 1.15792 -0.91845 -3.03372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000012 0.007187 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.716810e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 18 14 19 16 20 13 14 16 8 11 13 14 9 24 25 10 26 27 12 16 28 15 29 30 17 31 32 33 34 35 36 37 38 21 39 40 22 41 42 23 43 44 45 46 47 48 49 50 51 52 53 1.3867 1.4981 1.4002 1.497 1.4006 1.4978 1.2542 1.2509 1.2536 1.5699 1.5756 1.5415 1.5369 1.544 1.1079 1.1055 1.5527 1.1054 1.1033 1.5584 1.5283 1.1077 1.541 1.106 1.1077 1.5431 1.1071 1.1081 1.1054 1.103 1.1039 1.1052 1.1058 1.1051 1.5309 1.1016 1.1038 1.5311 1.1019 1.1042 1.5317 1.1023 1.1044 1.106 1.1037 1.103 1.1026 1.104 1.1059 1.1063 1.103 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 13 14 16 8 8 8 11 11 13 7 7 7 9 9 24 8 8 8 10 10 26 9 9 9 12 12 16 7 7 7 15 15 29 10 10 10 17 17 31 1 1 4 2 2 5 11 11 11 33 33 34 3 3 6 12 12 12 36 36 37 1 1 1 21 21 39 2 2 2 22 22 41 3 3 3 23 23 43 18 18 18 45 45 46 19 19 19 48 48 49 20 20 20 51 51 52 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 20 11 13 14 13 14 14 9 24 25 24 25 25 10 26 27 26 27 27 12 16 28 16 28 28 15 29 30 29 30 30 17 31 32 31 32 32 4 7 7 5 7 7 33 34 35 34 35 35 6 10 10 36 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.1193 116.1332 116.7754 107.3826 106.9286 114.258 109.0663 107.3966 111.6492 116.6061 105.8614 107.5753 109.681 109.5014 107.1855 112.4633 109.3674 110.655 108.4115 108.3971 107.3923 110.8879 111.6703 109.7804 110.3094 108.6025 105.4058 116.5165 106.1623 107.0838 109.0563 110.3256 107.2618 114.014 108.5697 107.5008 110.0649 109.5247 106.8978 123.4772 112.6044 123.774 122.5745 111.5703 125.5886 109.5816 112.275 110.9137 108.2057 107.681 108.036 122.7876 111.1589 126.0445 110.7854 111.1867 111.6039 107.966 107.7377 107.3885 110.3434 103.6084 108.3496 112.2656 111.62 110.3009 110.6648 103.5427 108.4694 112.2441 111.239 110.3652 110.967 103.345 108.41 112.1212 111.4586 110.1957 109.5155 111.0185 111.038 108.2052 108.4661 108.5155 110.6536 111.0048 109.7037 108.961 108.2571 108.1828 109.4781 110.7286 111.3783 108.0014 108.3796 108.783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 18 18 13 13 13 19 19 14 14 14 20 20 16 16 16 11 11 11 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 11 11 14 14 8 8 11 11 13 13 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 16 16 16 28 28 28 9 9 12 12 28 28 7 7 7 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 1 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 3 3 3 43 43 43 44 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 13 18 18 18 14 14 19 19 19 16 16 20 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 7 21 39 40 5 7 22 41 42 6 10 23 43 44 9 24 25 9 24 25 9 24 25 15 29 30 15 29 30 15 29 30 1 4 1 4 1 4 2 5 2 5 2 5 10 26 27 10 26 27 10 26 27 12 16 28 12 16 28 12 16 28 17 31 32 17 31 32 17 31 32 3 6 3 6 3 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 -1.65 -177.4235 93.5918 -146.0413 -28.887 1.3863 175.758 85.5773 -153.9584 -36.7103 -2.7439 178.2848 -83.3948 156.2497 39.3195 -178.9468 -56.6776 57.6654 -62.0054 60.2639 174.6068 62.0601 -175.6707 -61.3277 175.2456 53.6113 -60.7367 59.7133 -61.921 -176.269 -61.4405 176.9253 62.5772 94.3974 -81.3615 -149.7788 34.4622 -31.2545 152.9866 21.1839 -164.6491 -97.8012 76.3658 142.6831 -43.1499 170.0412 -69.454 48.6529 49.7892 170.294 -71.5991 -67.5699 52.9349 171.0418 176.3987 -60.1386 56.3925 55.3447 178.8075 -64.6615 -60.9329 62.5299 179.0609 -176.6683 60.2459 -55.0594 59.0905 -63.9953 -179.3006 -55.962 -179.0478 65.6469 -52.3824 128.6872 71.4072 -107.5232 -171.5402 9.5294 178.9116 58.6426 -62.3356 -60.9913 178.7397 57.7616 56.5729 -63.6961 175.3257 177.5291 57.4651 -62.4176 -60.2022 179.7337 59.851 57.0461 -63.0179 177.0994 177.6196 58.1955 -62.6202 62.5981 -56.8261 -177.6418 -61.8421 178.7338 57.918 -64.6189 56.4915 176.0002 -179.7476 -58.6372 60.8715 56.0346 177.145 -63.3463 -172.731 68.2998 -52.8884 -57.7329 -176.702 62.1098 66.3365 -52.6326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:17,15,23,21,22,12,11,20,18,19,9,8,10,16,13,14,7,6,4,5,3,1,2/E:(4,5)(9,10)(15,16)(19,20)(22,23)/CRV:14.3,15.3,16.3,18.1,19.1,20.1/rA:53OOOO1O1O1CCCCCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s10;s1s4s7;s2s5s7;s11;s3s6s10;s12;s1;s2;s3;s18;s19;s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3116971 0.1833956 0.1434604 -18.75314 -10.02459 -10.02401 -10.01834 -9.95732 -9.95570 -9.95245 -9.93425 -9.91048 -9.89695 -9.89391 -9.89335 -9.89195 -9.88854 -9.88778 -9.88567 -9.87304 -9.86533 -1.03170 -1.02570 -1.02426 -0.94715 -0.94547 -0.94073 -0.76981 -0.74358 -0.70695 -0.70319 -0.69910 -0.67951 -0.64990 -0.62005 -0.60832 -0.59323 -0.58227 -0.54713 -0.54002 -0.52917 -0.51564 -0.49697 -0.48615 -0.47770 -0.45302 -0.43918 -0.42952 -0.42455 -0.42250 -0.41315 -0.41116 -0.40761 -0.40404 -0.39776 -0.38662 -0.38387 -0.37904 -0.37529 -0.36915 -0.36608 -0.36058 -0.35351 -0.35282 -0.34941 -0.34296 -0.34196 -0.33775 -0.32952 -0.32564 -0.31839 -0.31271 -0.31033 -0.30786 -0.30513 -0.29789 -0.29085 -0.28788 -0.28638 -0.28065 -0.27208 -0.26563 -0.25959 -0.25147 -0.25024 -0.22853 -0.22461 -0.21977 -0.03951 -0.03506 -0.03046 0.05643 0.05989 0.06323 0.07170 0.08361 0.08707 0.09090 0.09296 0.10671 0.11101 0.11464 0.12112 0.12536 0.12723 0.13103 0.13217 0.13615 0.14192 0.14465 0.14813 0.15390 0.15431 0.16206 0.16484 0.16807 0.17369 0.17514 0.17581 0.18072 0.18301 0.18428 0.18652 0.18884 0.19155 0.19463 0.19761 0.20220 0.20641 0.20785 0.21165 0.21704 0.22122 0.22369 0.22975 0.23335 0.23920 0.24644 0.24875 0.24964 0.25620 0.26344 0.26571 0.27298 0.27546 0.27805 0.28065 0.28953 0.29772 0.30023 0.30650 0.31131 0.31432 0.32026 0.32744 0.33106 0.33657 0.34214 0.35630 0.35822 0.36678 0.37575 0.38519 0.39053 0.39687 0.40779 0.41335 0.41949 0.42496 0.43185 0.43613 0.44449 0.45061 0.46537 0.47444 0.48122 0.49113 0.50096 0.50250 0.51236 0.51788 0.52895 0.53448 0.53933 0.55292 0.56504 0.57235 0.57804 0.58182 0.59495 0.60420 0.60711 0.63707 0.65911 0.69525 0.73098 0.74353 0.76610 0.76722 0.78003 0.81033 0.82212 0.82963 0.83967 0.85051 0.85669 0.86202 0.87148 0.87755 0.88188 0.89479 0.89722 0.90767 0.91785 0.92529 0.93470 0.95014 0.95980 0.97110 0.98490 0.99073 1.00083 1.01581 1.03291 1.04341 1.05666 1.06999 1.07810 1.08148 1.09006 1.09790 1.10334 1.11064 1.11572 1.12527 1.12672 1.13213 1.14386 1.14537 1.16611 1.17038 1.18787 1.21232 1.21782 1.22915 1.23962 1.24963 1.26207 1.27626 1.29638 1.30711 1.34300 1.38852 1.39549 1.41186 1.43629 1.44618 1.48478 1.53121 1.68415 1.72834 1.74156 1.77573 1.83465 1.83981 22.40164 22.44703 22.49073 22.49877 22.50427 22.52829 22.57255 22.59861 22.62264 22.63251 22.63812 22.64575 22.67235 22.68125 22.69902 22.72387 22.74170 41.51007 41.52912 41.54009 41.58146 41.59187 41.60313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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-0.24171 -0.03347 -0.02760 -0.04024 0.01198 0.01911 -0.08369 -0.00762 -0.00773 -0.00130 -0.00219 -0.00577 0.02041 -0.00263 0.00175 -0.00205 0.00007 0.00030 0.00494 0.00144 0.00521 0.00019 -0.00052 0.00066 0.00010 0.00014 -0.00314 -0.00063 0.00088 0.00228 -0.00024 0.00032 -0.00001 -0.00002 -0.00030 0.00001 0.00000 -0.00007 -0.00003 -0.00008 -0.00032 -0.00001 0.00032 0.00063 0.00001 0.00010 -0.00001 0.00002 0.00421 0.00000 -0.00008 0.00025 -0.00007 -0.00012 0.00000 -0.00033 -0.00050 0.00070 0.00096 -0.00052 0.00450 0.00100 0.00057 -0.00160 0.00281 -0.00382 0.00233 0.00259 0.00892 0.00087 0.01026 -0.00969 0.00274 0.00599 0.00206 -0.00053 0.03146 -0.00201 0.00054 -0.01993 0.02738 0.02582 -0.00932 0.00564 0.00314 0.00030 -0.02108 -0.01772 -0.01545 -0.01501 0.00373 -0.00752 0.02865 0.02576 0.04951 -0.04405 -0.07094 0.06743 -0.03651 -0.02623 0.01878 -0.05034 -0.03341 0.03152 -0.03707 -0.05917 -0.00655 0.02830 -0.02513 0.06236 0.05585 -0.02958 0.03766 0.07672 0.01028 -0.01380 0.00551 0.01588 -0.00712 -0.00265 0.00210 0.00336 -0.00131 0.00338 -0.00740 -0.16950 0.02863 0.09205 -0.11772 0.45681 0.11874 -0.22115 -0.33601 -0.16415 0.08517 -0.51197 -0.14703 0.16005 -1.00946 0.63060 0.05820 -0.28300 -0.06214 0.07001 -0.03311 0.15463 0.14464 -0.18005 0.29020 -0.06169 -0.07561 -0.03866 0.80834 0.68652 -0.07996 -0.15097 0.60793 0.43550 -0.43790 0.25561 0.29807 -0.08772 -0.50724 -0.76919 0.30947 -0.20166 0.12996 -0.40224 0.16947 -0.20754 0.33964 -0.25435 0.01788 0.36248 -0.04357 0.24340 -0.01488 0.22589 0.00536 -0.01413 0.04074 0.18815 0.16385 0.10670 0.23421 -0.10445 0.03920 0.17685 0.19362 0.17306 0.39337 -0.02706 0.28190 -0.14564 0.09983 -0.04726 -0.08172 -0.00997 -0.24469 -0.04602 -0.11880 -0.04351 0.27063 0.15004 0.36507 -0.31645 0.05822 0.23051 0.26311 -0.17774 -0.06740 0.05027 -0.14414 0.05456 -0.16621 -0.00659 -0.07553 -0.31893 -0.03469 0.04610 -0.01189 -0.01070 0.01930 0.04839 0.13443 0.00768 0.02002 -0.00475 0.05497 0.29405 0.10289 0.05750 -0.05310 -0.09676 -0.01123 -0.22452 -0.09713 0.12667 -0.18686 0.07237 0.32836 0.07640 0.35162 -0.48153 -0.25168 -1.02599 0.75032 0.02134 0.21712 -0.26326 -0.02682 -0.03445 0.12957 0.31532 0.80301 0.72728 0.72012 -0.92926 -0.08420 0.62863 -0.53599 0.40969 -0.30177 0.21543 -0.52479 0.20384 0.42350 -0.92547 0.40534 0.27192 0.15315 -0.65071 0.17601 0.04310 0.06320 0.19976 -0.14785 -0.10820 0.27501 0.04220 -0.17040 0.20785 0.18338 -0.00402 0.26340 -0.03627 0.02091 0.09693 0.12309 0.38100 0.32973 0.16950 0.02305 0.17435 -0.05141 -0.12984 0.16802 0.01082 0.01256 0.00395 0.00821 0.03247 -0.11073 0.01027 -0.00737 0.01921 -0.00127 -0.00639 -0.11179 -0.01414 -0.08503 0.01411 0.00885 -0.00386 -0.00740 0.00501 0.01614 0.00234 -0.00499 -0.00141 -0.00005 -0.00052 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.3737 2.3787 2.0911 3.4523 -129.6075 -138.9312 -142.0642 -13.5108 7.5960 -4.5886 7.2602 -2.0636 -5.1966 -13.5108 7.5960 -4.5886 43.0887 55.1406 89.0348 -1.6235 28.3994 22.5544 -16.7539 7.8006 48.8271 -16.3293 -5666.2336 -3514.2698 -1330.0464 -422.4427 7.3242 -332.9596 -100.3673 32.3665 -37.0031 -1544.5860 -1270.8492 -761.5959 26.4706 -22.7657 -82.2131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:17,15,23,21,22,12,11,20,18,19,9,8,10,16,13,14,7,6,4,5,3,1,2/E:(4,5)(9,10)(15,16)(19,20)(22,23)/CRV:14.3,15.3,16.3,18.1,19.1,20.1/rA:53OOOO1O1O1CCCCCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s10;s1s4s7;s2s5s7;s11;s3s6s10;s12;s1;s2;s3;s18;s19;s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946289 0.1808937 0.1505854 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17477 LenP2D= 53279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.29D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.11028461661 -1115.31660806514 -0.206323448532 -1115.45073462800 -0.134126562854 -1114.53915686988 0.911577758124 -1115.65482965167 -1.115672781792 -1115.73214319834 -0.077313546677 -1115.73379312029 -0.001649921943 -1115.73387357838 -0.000080458097 -1115.73389532123 -0.000021742841 -1115.73390172174 -0.000006400513 -1115.73394508782 -0.000043366078 -1115.73394575334 -0.000000665522 -1115.73394561935 0.000000133987 -1115.73394580634 -0.000000186986 -1115.73394582039 -0.000000014050 -1115.73394582102 -0.000000000636 -1115.73394582110 -0.000000000072 -1115.73394582105 0.000000000047 -1115.73394582 18 1.111577702904e+03 -7.052324987239e+03 2.602684490316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40473754e-01 9.35853211e-01 8.22706488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003198598 0.015838146 0.007315230 0.007427681 0.007537245 -0.017070511 0.002732629 0.009424944 0.016156266 -0.000435295 -0.063499352 -0.029204859 -0.033501204 -0.035564174 0.048976895 -0.005136698 -0.039646933 -0.055004949 -0.001979740 -0.005179956 -0.005887717 0.005272100 0.001352396 -0.004881223 -0.001482820 -0.000330391 0.006347407 -0.002129084 0.009197667 -0.002085760 0.001139198 0.000548197 -0.008433461 -0.000179607 -0.000759218 0.005291314 -0.006800739 0.053319158 0.017159795 0.032067450 0.019480771 -0.037715515 -0.006050895 -0.010363142 0.000803409 -0.004436645 0.037101979 0.031935987 0.006615862 0.003530591 0.002437015 -0.001955430 0.001945069 0.009298431 -0.005994621 0.005894571 -0.007239584 0.009016367 0.002719692 -0.002462883 0.007278010 -0.005349174 -0.009185588 0.001533532 -0.000960502 0.011236163 -0.001596781 -0.007230217 0.003969064 -0.004119064 0.000818829 0.003315133 -0.000441696 -0.002004656 0.002808459 0.004619380 -0.000321651 -0.004152389 0.000159605 0.004233122 -0.005433027 0.000790807 -0.004965146 0.006231463 -0.000309685 0.001354505 0.003146033 0.001571179 0.000174248 0.002219937 -0.001646124 0.001260185 -0.002683435 -0.001496829 -0.000337935 -0.002112865 -0.002994655 -0.000201150 -0.005630090 -0.003439844 0.002916234 0.002466700 0.000574585 0.000102741 -0.000377999 0.001679974 0.004773127 0.004047628 -0.003924661 0.003034950 -0.005763159 0.002678289 -0.001794837 -0.000780776 0.001768598 -0.007520104 0.001711131 0.001740703 -0.001778167 0.001716678 -0.004824130 0.001409230 0.005741014 -0.001113977 0.002043722 0.001839316 0.003786598 -0.005552508 -0.000774378 0.000346189 0.000295333 0.002079182 0.002576640 -0.003123311 0.005644504 -0.007310401 -0.002232032 0.004406123 -0.001247244 -0.000530001 0.001263130 -0.001221504 -0.001637728 -0.000090199 0.003653671 0.003549656 -0.002866717 -0.004355310 0.003910235 0.001471385 0.005032182 -0.003826346 -0.001038147 0.008259731 0.003861236 -0.003686527 0.001002325 0.003080852 0.003526966 0.063499352 0.012788179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1115.76528011845 -1115.76544248458 -0.000162366138 -1115.76543860081 0.000003883777 -1115.76543467137 0.000003929438 -1115.76543468888 -0.000000017512 -1115.76543507610 -0.000000387219 -1115.76543531651 -0.000000240409 -1115.76543537282 -0.000000056307 -1115.76543537454 -0.000000001726 -1115.76543537477 -0.000000000227 -1115.76543537467 0.000000000101 -1115.76543537478 -0.000000000107 -1115.76543537 12 1.110324693871e+03 -7.010562844125e+03 2.582658818850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806422 -18.805727 -18.798269 -18.761734 -18.758656 -18.753303 -10.030827 -10.028123 -10.018940 -9.958399 -9.956793 -9.951553 -9.945153 -9.914343 -9.904098 -9.903523 -9.899207 -9.896159 -9.895270 -9.892368 -9.884246 -9.881746 -9.874802 -1.011513 -1.004441 -0.997960 -0.931782 -0.928398 -0.920976 -0.765652 -0.739926 -0.703046 -0.698686 -0.690356 -0.680974 -0.650811 -0.616547 -0.601012 -0.590092 -0.578548 -0.547368 -0.540337 -0.534209 -0.518608 -0.488615 -0.487320 -0.473234 -0.444327 -0.429808 -0.427600 -0.419671 -0.418076 -0.409821 -0.405530 -0.402912 -0.401916 -0.394608 -0.385464 -0.379432 -0.376138 -0.370821 -0.369259 -0.364763 -0.354346 -0.352842 -0.349382 -0.344244 -0.336411 -0.335744 -0.332149 -0.329104 -0.325737 -0.318717 -0.314785 -0.309995 -0.307801 -0.305048 -0.301345 -0.291616 -0.291064 -0.289820 -0.288064 -0.278976 -0.273221 -0.259359 -0.252150 -0.249094 -0.230201 -0.223973 -0.217086 -0.051057 -0.046983 -0.041348 0.045273 0.046253 0.053140 0.073668 0.080387 0.084798 0.090188 0.097629 0.101892 0.106678 0.111885 0.112825 0.117106 0.123463 0.128955 0.132580 0.134582 0.137523 0.140750 0.142586 0.150912 0.159430 0.161201 0.163194 0.166608 0.170495 0.171610 0.175299 0.176682 0.178954 0.180286 0.183324 0.184060 0.187742 0.189346 0.192465 0.194420 0.195827 0.198681 0.201757 0.206125 0.207889 0.211227 0.212466 0.220527 0.227392 0.233113 0.234642 0.246693 0.253357 0.256558 0.260334 0.264053 0.265107 0.274761 0.279287 0.282073 0.286886 0.292584 0.298832 0.300174 0.307184 0.308301 0.315047 0.323204 0.324724 0.334409 0.344123 0.350473 0.356453 0.358909 0.364619 0.371922 0.377357 0.393819 0.401767 0.405134 0.408930 0.415837 0.418456 0.426529 0.431036 0.448330 0.459674 0.460664 0.472929 0.486696 0.491284 0.498937 0.505128 0.507315 0.522482 0.526872 0.536659 0.543922 0.552853 0.557462 0.564875 0.581485 0.601254 0.604245 0.630441 0.654963 0.695180 0.714179 0.740177 0.755070 0.759541 0.772347 0.792707 0.812487 0.821542 0.828962 0.836966 0.844110 0.848122 0.866048 0.869964 0.878040 0.886641 0.897591 0.904164 0.910567 0.926351 0.928562 0.944651 0.954512 0.959121 0.976483 0.996146 1.000138 1.009093 1.018048 1.038131 1.044560 1.061914 1.066230 1.075550 1.078324 1.081826 1.088915 1.093852 1.099260 1.102693 1.110718 1.116245 1.119472 1.122311 1.146569 1.156809 1.169482 1.175457 1.192155 1.199858 1.206642 1.232865 1.245573 1.258456 1.261854 1.298478 1.301192 1.313293 1.346413 1.356839 1.399309 1.427755 1.453019 1.567750 1.716082 1.725215 1.732979 1.782902 1.816701 1.849832 22.392447 22.440548 22.484303 22.494715 22.499277 22.519754 22.574499 22.593329 22.611570 22.616630 22.626467 22.629131 22.655252 22.669651 22.689558 22.709567 22.718447 41.515939 41.518742 41.530807 41.565754 41.589395 41.607924 29.115108 29.115543 29.115791 29.116431 29.116275 29.116791 15.955887 15.955810 15.956420 15.959595 15.959404 15.959759 15.956390 15.956764 15.957566 15.956354 15.958237 15.956792 15.956641 15.956254 15.956508 15.957282 15.956754 2.453898 2.510096 2.482039 2.805813 2.820197 2.816333 1.436278 1.425144 1.537432 1.513354 1.526275 1.365475 1.461466 1.586738 1.638770 1.539420 1.510624 1.384214 1.366981 1.440854 1.601818 1.570126 1.657866 1.439795 1.139784 1.409102 1.261792 1.517197 1.333026 1.350519 1.749766 1.323861 1.955561 1.753358 1.362952 1.293484 1.334196 1.200684 1.252080 1.451390 1.336421 1.315981 1.285831 1.300541 1.480081 1.352693 1.353315 1.342275 1.378820 1.325417 1.388572 1.306483 1.323659 1.277898 1.271166 1.501446 1.203149 1.601248 1.794012 1.733587 1.541874 2.301941 2.351828 2.332279 2.421978 2.402295 2.389444 2.301887 2.294505 2.312898 2.056468 1.932391 2.176708 1.338147 1.260543 1.186441 1.120492 1.160800 1.119726 1.213285 1.158270 1.221421 1.071748 1.208033 1.390519 1.294620 1.215569 1.365457 1.572003 1.328720 1.454052 1.167100 1.254101 0.994142 1.231904 1.318020 1.242429 1.051327 1.263612 1.174765 1.187096 1.253160 1.289605 1.242159 1.276981 1.436844 1.303203 1.525007 1.393248 1.322468 1.552202 1.365374 1.771529 1.561728 1.331947 1.599452 1.621666 1.500021 1.339956 1.268713 1.565487 1.495600 1.401910 1.619580 1.490189 1.662116 1.393713 1.667435 1.450949 1.668097 1.614682 1.733175 1.812281 1.688204 1.916971 1.592224 1.927242 2.035019 1.848125 1.906340 1.884237 1.780464 2.004727 2.191499 2.125530 2.313836 2.249528 2.018064 1.916300 2.191505 2.205483 2.227724 2.356316 2.299814 2.576343 2.183796 2.626849 2.443495 2.169447 2.350736 2.082737 1.957671 2.087255 2.429312 2.177722 2.130880 2.004179 1.989758 2.173711 2.130800 2.061898 2.086525 2.335126 2.290418 2.305641 2.593987 2.565013 2.586794 2.647967 2.563590 2.728986 2.604489 2.747735 2.559788 2.774318 2.719727 2.600683 2.824314 2.829322 2.996868 2.912896 2.926772 2.790548 2.908567 2.986678 2.877529 2.641130 2.920217 2.888791 2.906526 2.896858 2.817493 2.810159 2.973350 2.872747 2.780175 2.661945 2.646406 2.658299 2.617438 2.692761 2.638835 2.683865 2.647593 2.645001 2.796142 2.725143 2.807033 2.758074 2.799412 2.832750 2.656436 2.846421 2.736493 2.730743 2.732032 2.792757 2.839245 2.884839 3.161281 2.724946 2.882780 3.201634 3.052803 2.968490 3.035409 3.140373 3.215225 5.087142 5.116201 5.084409 5.258949 5.429135 5.454627 57.406126 57.402092 57.406072 57.404558 57.405374 57.400155 57.408072 57.408447 57.381492 57.389966 57.403167 57.381940 57.388033 57.384135 57.397190 57.392755 57.381463 105.848300 105.848356 105.847757 105.840192 105.836429 105.837205 1.110324693871D+03 PT16240.500S Sat Dec 9 19:22:13 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13233 0.85929 0.94428 0.89819 1.19558 1.18451 1.06580 0.40239 0.37923 0.22121 1.13233 0.85931 0.94451 0.89530 1.18437 1.04320 1.21848 0.37882 0.19014 0.42047 1.13234 0.85933 0.94684 0.88497 1.04252 1.19534 1.20756 0.20729 0.39567 0.38978 1.13243 0.85922 0.97153 0.83726 1.10523 1.09769 1.21637 0.38046 0.20459 0.39101 1.13243 0.85920 0.97130 0.83780 1.09450 1.25821 1.06476 0.31899 0.39158 0.26417 1.13243 0.85923 0.97020 0.83553 1.24443 1.08872 1.08504 0.42774 0.31071 0.27785 1.17428 0.81370 0.72101 0.59576 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0.42929 0.40209 0.16413 1.13241 0.85926 0.94960 0.90830 1.13274 1.05102 1.22833 0.34030 0.22333 0.45121 1.13241 0.85928 0.94875 0.90426 1.14920 1.06913 1.19411 0.36009 0.26297 0.39950 1.13251 0.85914 0.97153 0.86886 1.05336 1.06383 1.26414 0.33449 0.28668 0.41916 1.13252 0.85912 0.97454 0.86256 1.12240 1.21962 1.03707 0.31061 0.38363 0.33153 1.13253 0.85915 0.97516 0.85564 1.12479 1.20437 1.04842 0.36520 0.42223 0.25339 1.17434 0.81374 0.72119 0.61365 0.85162 0.86976 0.87145 -0.01799 0.01024 -0.00164 1.17429 0.81404 0.71967 0.69044 0.88427 0.88131 0.89064 0.09272 0.11790 0.15610 1.17425 0.81409 0.71773 0.68626 0.87875 0.90381 0.88723 0.12608 0.11423 0.13509 1.17431 0.81400 0.72357 0.61257 0.85207 0.88030 0.89769 0.02682 0.08235 0.06968 1.17432 0.81414 0.72327 0.65268 0.91717 0.89376 0.83536 0.13844 0.09908 0.14405 1.17431 0.81422 0.72361 0.63628 0.89193 0.89032 0.86738 0.11538 0.13682 0.14838 1.17465 0.81376 0.80258 0.28331 0.78420 0.83450 0.80873 0.14232 0.11948 0.02151 1.17465 0.81375 0.80231 0.29268 0.87092 0.78899 0.76813 0.09891 0.04790 0.13406 1.17421 0.81433 0.72085 0.70980 0.90488 0.88508 0.92584 0.20204 0.17593 0.20764 1.17469 0.81381 0.80631 0.30128 0.82108 0.78311 0.81438 0.11897 0.08530 0.08366 1.17424 0.81435 0.72338 0.69529 0.89030 0.89891 0.91748 0.18028 0.19884 0.21169 1.17444 0.81417 0.75046 0.61470 0.87502 0.85201 0.84696 0.08955 0.12588 0.12271 1.17445 0.81419 0.75077 0.60554 0.76512 0.91484 0.89275 0.10769 0.14058 0.09502 1.17445 0.81419 0.75097 0.60238 0.80596 0.82862 0.93577 0.11580 0.08269 0.15191 1.17422 0.81438 0.72697 0.68323 0.86861 0.91931 0.93087 0.13049 0.20020 0.22349 1.17423 0.81439 0.72770 0.67647 0.92426 0.93107 0.86295 0.21012 0.22271 0.12138 1.17422 0.81438 0.72578 0.68890 0.92214 0.88974 0.90982 0.19814 0.15975 0.19671 0.51360 0.26086 0.51090 0.26559 0.51251 0.26246 0.51342 0.24700 0.51175 0.25432 0.51039 0.25847 0.51322 0.27454 0.51232 0.27000 0.51395 0.28161 0.51031 0.28087 0.50944 0.24764 0.51007 0.25049 0.51088 0.27504 0.51025 0.27332 0.51141 0.25666 0.51548 0.25612 0.50979 0.25341 0.51611 0.26136 0.51016 0.25541 0.51650 0.27106 0.51087 0.25442 0.50709 0.27640 0.50886 0.26616 0.50859 0.23435 0.50796 0.23563 0.50897 0.26992 0.50705 0.27537 0.50723 0.28053 0.50864 0.24858 0.50572 0.23284 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.260712 -0.276494 -0.279715 -0.253690 -0.233605 -0.240858 0.093638 -0.421370 -0.437522 -0.133367 -0.392263 -0.398637 0.214949 0.207697 -0.720619 0.197405 -0.704755 -0.265894 -0.260948 -0.262738 -0.671780 -0.665273 -0.679569 0.225540 0.223504 0.225028 0.239578 0.233929 0.231143 0.212241 0.217673 0.204446 0.208817 0.242920 0.239445 0.214076 0.216428 0.231927 0.228399 0.236801 0.222527 0.234437 0.212438 0.234716 0.216506 0.224978 0.257059 0.256402 0.221108 0.217583 0.212249 0.242780 0.261442 0.00000 -1.56253514e-01 4.84820556e-01 9.95063322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3972 1.2323 2.5292 2.8413 -136.6259 -137.0958 -139.3814 -15.8412 10.3587 1.5392 1.0751 0.6052 -1.6804 -15.8412 10.3587 1.5392 -23.2879 35.8564 97.7262 -17.2132 15.0638 34.3449 -34.5457 -24.4148 49.9375 5.2848 -5478.6162 -3288.8185 -1794.8137 -568.2240 261.3104 -276.0835 -133.6169 278.4865 -81.8000 -1443.7197 -1316.7124 -812.0350 83.7598 89.5937 -132.6093 0 -1115.7654354 2.676E-9 2.176E-5 0.7993357,0.4499865,-1.2493222,-11.7775809,7.7014033,1.1443561 C01 [X(C17H30O6)] -0.1562535 0.4848206 0.9950633 @ -0.000014414 -0.000005627 -0.000011052 0.000015555 -0.000006237 -0.000013151 0.000065143 -0.000085742 0.000081324 0.000020490 -0.000043251 -0.000024543 -0.000030885 -0.000024104 0.000011212 0.000001875 -0.000000777 0.000037729 0.000012949 0.000013062 -0.000068729 -0.000018326 -0.000038116 -0.000020431 0.000022120 0.000007358 0.000014276 -0.000012671 0.000001711 0.000025273 0.000025234 0.000025734 0.000024285 0.000022846 0.000015922 -0.000003432 -0.000035992 0.000013921 0.000046029 0.000019213 0.000018172 0.000013656 0.000000427 -0.000017790 -0.000004922 -0.000045444 0.000059982 -0.000120736 0.000011616 -0.000015775 0.000001435 -0.000004660 0.000005556 0.000000979 -0.000000314 0.000000039 -0.000010282 -0.000055542 0.000036058 0.000015583 0.000056275 0.000013543 -0.000002041 0.000006082 -0.000001243 0.000007146 -0.000015627 -0.000003074 -0.000006705 0.000001987 0.000010455 0.000002993 0.000005114 0.000003212 0.000007800 -0.000009191 0.000002025 0.000004407 -0.000020582 0.000020478 -0.000016963 0.000000358 0.000009356 -0.000000705 -0.000001170 -0.000005526 -0.000002108 0.000001864 -0.000004279 -0.000003792 -0.000003020 0.000008726 0.000008036 -0.000014428 -0.000001136 -0.000003823 0.000004373 -0.000000957 -0.000005894 -0.000001195 -0.000006725 -0.000002477 0.000000622 -0.000002463 0.000004204 -0.000007216 0.000005613 0.000006282 -0.000008014 0.000008840 -0.000001319 -0.000008402 0.000004431 0.000000289 0.000007943 -0.000002301 -0.000000172 -0.000002111 0.000000665 -0.000002376 -0.000002814 -0.000001873 -0.000000726 -0.000003135 -0.000002363 -0.000000909 0.000016147 -0.000005733 0.000002984 0.000004658 -0.000000842 0.000000612 -0.000005908 0.000000787 0.000013820 -0.000006464 0.000003562 0.000006447 -0.000018057 -0.000008899 0.000006391 -0.000004826 -0.000003496 -0.000004473 -0.000004033 0.000001331 -0.000004039 -0.000010618 -0.000003226 -0.000004245 0.000015816 -0.000007828 0.000003441 0.000008571 0.000000630 -0.000010606 0.000017785 0.000008210 0.000004019 300.1782999999998 AuxInfo=1/0/N:17,15,23,21,22,12,11,20,18,19,9,8,10,16,13,14,7,6,4,5,3,1,2/E:(4,5)(9,10)(15,16)(19,20)(22,23)/CRV:14.3,15.3,16.3,18.1,19.1,20.1/rA:53OOOO1O1O1CCCCCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s10;s1s4s7;s2s5s7;s11;s3s6s10;s12;s1;s2;s3;s18;s19;s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000225597 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H30O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:17,15,23,21,22,12,11,20,18,19,9,8,10,16,13,14,7,6,4,5,3,1,2/E:(4,5)(9,10)(15,16)(19,20)(22,23)/CRV:14.3,15.3,16.3,18.1,19.1,20.1/rA:53OOOO1O1O1CCCCCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s10;s1s4s7;s2s5s7;s11;s3s6s10;s12;s1;s2;s3;s18;s19;s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29586.inp" -scrdir="/scratch/" chk=000225597-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000077 0.102345 0.023729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.566033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.8138491286 290 672 290 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C17H30O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:17,15,23,21,22,12,11,20,18,19,9,8,10,16,13,14,7,6,4,5,3,1,2/E:(4,5)(9,10)(15,16)(19,20)(22,23)/CRV:14.3,15.3,16.3,18.1,19.1,20.1/rA:53OOOO1O1O1CCCCCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s10;s1s4s7;s2s5s7;s11;s3s6s10;s12;s1;s2;s3;s18;s19;s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s15;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946289 0.1808937 0.1505854 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17477 LenP2D= 53279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.29D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 281 281 282 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.14227874172 -1115.32906769167 -0.186788949951 -1115.39769595413 -0.068628262458 -1114.67698192056 0.720714033567 -1115.72027879237 -1.043296871810 -1115.76243999024 -0.042161197867 -1115.76483629087 -0.002396300638 -1115.76516466595 -0.000328375080 -1115.76519291760 -0.000028251651 -1115.76538391289 -0.000190995284 -1115.76538424817 -0.000000335282 -1115.76538344132 0.000000806852 -1115.76538620781 -0.000002766490 -1115.76538637429 -0.000000166478 -1115.76538637607 -0.000000001788 -1115.76538637623 -0.000000000156 -1115.76538637632 -0.000000000095 -1115.76538637639 -0.000000000065 -1115.76538638 18 1.110324892569e+03 -7.010563143170e+03 2.582659015096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274924 IEndB= 274924 NGot= 402653184 MDV= 402479291 LenX= 402479291 LenY= 402394750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.19D+02 3.90D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.30D+02 3.40D+00. 159 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.40D-01 4.28D-02. 159 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 5.17D-05 4.90D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 4.78D-09 5.48D-06. 3 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 4.68D-13 6.08D-08. 1 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 4.30D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 715 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.307 -6.010 212.577 -0.593 2.243 187.757 304.796 -14.688 344.650 -31.925 -8.787 334.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10857.200S Sat Dec 9 20:07:59 2017 -18.80640 -18.80571 -18.79830 -18.76171 -18.75864 -18.75331 -10.03081 -10.02810 -10.01895 -9.95840 -9.95679 -9.95156 -9.94514 -9.91436 -9.90408 -9.90352 -9.89922 -9.89616 -9.89527 -9.89239 -9.88424 -9.88176 -9.87480 -1.01150 -1.00443 -0.99797 -0.93177 -0.92839 -0.92099 -0.76565 -0.73993 -0.70304 -0.69868 -0.69036 -0.68098 -0.65081 -0.61655 -0.60101 -0.59009 -0.57855 -0.54736 -0.54034 -0.53421 -0.51860 -0.48862 -0.48731 -0.47323 -0.44433 -0.42980 -0.42760 -0.41967 -0.41807 -0.40981 -0.40553 -0.40291 -0.40191 -0.39460 -0.38546 -0.37943 -0.37614 -0.37082 -0.36926 -0.36477 -0.35435 -0.35284 -0.34938 -0.34425 -0.33640 -0.33574 -0.33215 -0.32910 -0.32573 -0.31872 -0.31478 -0.31000 -0.30780 -0.30505 -0.30135 -0.29162 -0.29106 -0.28982 -0.28806 -0.27898 -0.27322 -0.25935 -0.25214 -0.24911 -0.23019 -0.22396 -0.21710 -0.05106 -0.04698 -0.04135 0.04528 0.04624 0.05314 0.07369 0.08040 0.08480 0.09020 0.09761 0.10190 0.10668 0.11187 0.11282 0.11710 0.12346 0.12895 0.13258 0.13457 0.13754 0.14076 0.14262 0.15092 0.15944 0.16119 0.16320 0.16660 0.17049 0.17161 0.17529 0.17668 0.17896 0.18028 0.18332 0.18406 0.18774 0.18935 0.19246 0.19442 0.19583 0.19868 0.20175 0.20613 0.20788 0.21124 0.21247 0.22052 0.22739 0.23309 0.23465 0.24670 0.25335 0.25654 0.26035 0.26407 0.26510 0.27476 0.27928 0.28208 0.28688 0.29258 0.29884 0.30015 0.30721 0.30830 0.31506 0.32321 0.32473 0.33441 0.34411 0.35048 0.35647 0.35889 0.36461 0.37192 0.37735 0.39382 0.40176 0.40513 0.40893 0.41582 0.41845 0.42649 0.43099 0.44833 0.45968 0.46068 0.47293 0.48670 0.49129 0.49894 0.50515 0.50733 0.52247 0.52688 0.53667 0.54393 0.55282 0.55749 0.56490 0.58151 0.60131 0.60431 0.63042 0.65495 0.69519 0.71417 0.74022 0.75511 0.75955 0.77235 0.79272 0.81247 0.82154 0.82896 0.83697 0.84410 0.84811 0.86606 0.86997 0.87804 0.88664 0.89759 0.90416 0.91058 0.92638 0.92857 0.94464 0.95454 0.95912 0.97647 0.99613 1.00013 1.00911 1.01804 1.03813 1.04455 1.06190 1.06622 1.07555 1.07833 1.08183 1.08891 1.09385 1.09927 1.10270 1.11072 1.11624 1.11947 1.12231 1.14656 1.15680 1.16948 1.17545 1.19215 1.19985 1.20664 1.23287 1.24559 1.25846 1.26186 1.29849 1.30119 1.31328 1.34646 1.35684 1.39930 1.42776 1.45302 1.56774 1.71610 1.72522 1.73299 1.78289 1.81675 1.84986 22.39245 22.44054 22.48431 22.49472 22.49928 22.51977 22.57449 22.59334 22.61157 22.61663 22.62646 22.62914 22.65524 22.66966 22.68955 22.70957 22.71844 41.51596 41.51876 41.53079 41.56574 41.58941 41.60794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.260691 -0.276537 -0.279770 -0.253749 -0.233614 -0.240902 0.093769 -0.421275 -0.437838 -0.133314 -0.392146 -0.398940 0.214850 0.207839 -0.720716 0.197578 -0.704677 -0.265987 -0.261099 -0.262615 -0.671609 -0.665082 -0.679506 0.225541 0.223534 0.225035 0.239658 0.233936 0.231098 0.212223 0.217765 0.204499 0.208834 0.242949 0.239446 0.214075 0.216408 0.231923 0.228380 0.236818 0.222560 0.234453 0.212432 0.234705 0.216485 0.224947 0.256980 0.256353 0.221065 0.217565 0.212218 0.242760 0.261388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O C C C C C C C C C C C C C C C C C -0.260691 -0.276537 -0.279770 -0.253749 -0.233614 -0.240902 0.093769 0.027800 0.026854 0.100622 0.051175 0.023324 0.214850 0.207839 -0.029487 0.197578 -0.042272 0.199211 0.195914 0.184521 0.026803 0.029901 0.036860 0.00000 -1.69703002e-01 6.24852840e-01 9.11437121e-01 2.04307113e+02 -6.01040012e+00 2.12576501e+02 -5.92766004e-01 2.24317271e+00 1.87757198e+02 -7.6325 -2.5605 -0.0005 0.0002 0.0007 3.8916 17.0107 21.5229 23.9229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4388 20.9002 23.7367 33.6623 36.3428 48.9635 52.5201 57.3083 70.9270 75.8357 84.9245 95.2357 98.5347 108.4075 115.7438 145.6041 152.1376 165.4191 177.4200 192.9260 194.7920 203.4048 217.0095 227.9376 239.2290 248.2226 258.7164 276.6490 306.4614 308.7761 312.8489 329.8249 360.9982 379.5846 393.9038 413.1409 428.2163 443.0333 484.9663 523.8818 567.6535 585.8013 650.5794 702.7216 704.8980 718.8465 735.8787 750.2945 759.2861 770.5747 794.6536 811.0215 813.8146 816.4584 817.8751 826.5227 865.4689 902.9243 920.8021 933.0913 992.8672 993.0578 1010.0826 1012.7893 1016.8394 1029.5663 1048.1803 1070.1050 1085.0580 1087.4956 1088.9815 1095.4519 1096.9565 1098.3680 1109.8520 1125.9448 1143.1347 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